acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone

C34H65ClN6O7 — CID 158694175

IUPACacetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)Cl.CC(=O)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(=O)N1[C@H](C)CNC[C@@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1
InChIInChI=1S/C13H24N2O3.C11H22N2O2.C8H16N2O.C2H3ClO/c1-9-7-14(12(17)18-13(4,5)6)8-10(2)15(9)11(3)16;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-9-5-7(2)10(6)8(3)11;1-2(3)4/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3;6-7,9H,4-5H2,1-3H3;1H3/t9-,10+;8-,9+;6-,7+;
InChIKeyIGSNJCSSGVBSNB-KHEFQKTASA-N
MW705.38 g/mol
LogP4.45
Rot. Bonds

About acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone

acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone (PubChem CID 158694175) has the molecular formula C34H65ClN6O7 and a molecular weight of 705.38 g/mol. Its IUPAC name is acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Nameacetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone
PubChem CID158694175
Molecular FormulaC34H65ClN6O7
Molecular Weight705.38 g/mol
Exact Mass704.46
IUPAC Nameacetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)Cl.CC(=O)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(=O)N1[C@H](C)CNC[C@@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1
InChIInChI=1S/C13H24N2O3.C11H22N2O2.C8H16N2O.C2H3ClO/c1-9-7-14(12(17)18-13(4,5)6)8-10(2)15(9)11(3)16;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-9-5-7(2)10(6)8(3)11;1-2(3)4/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3;6-7,9H,4-5H2,1-3H3;1H3/t9-,10+;8-,9+;6-,7+;
InChIKeyIGSNJCSSGVBSNB-KHEFQKTASA-N
XLogP4.45
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.38
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate;1-ethyl-2,6-dimethylpiperazine;methane
CID 157406661
Tert-butyl 4-[2-(dimethylamino)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-piperazin-1-ylethanone;hydrochloride
CID 157784173
Tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-propan-2-ylpiperazine
CID 158690860
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;4-O-tert-butyl 1-O-propan-2-yl (2S)-2-methylpiperazine-1,4-dicarboxylate;propan-2-yl (2S)-2-methylpiperazine-1-carboxylate;hydrochloride
CID 158852002
tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 159222511
Tert-butyl piperazine-1-carboxylate;tert-butyl 4-(trideuteriomethyl)piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine;hydrochloride
CID 159441067
Tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one
CID 160701019
tert-butyl (3R)-4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate
CID 161855184
Tert-butyl 4-carbonochloridoyl-3-methylpiperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate
CID 161855185

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone (CID 158694175) is acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone is CC(=O)Cl.CC(=O)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(=O)N1[C@H](C)CNC[C@@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.
What is the InChIKey of acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone?
The InChIKey is IGSNJCSSGVBSNB-KHEFQKTASA-N. The full InChI is InChI=1S/C13H24N2O3.C11H22N2O2.C8H16N2O.C2H3ClO/c1-9-7-14(12(17)18-13(4,5)6)8-10(2)15(9)11(3)16;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-9-5-7(2)10(6)8(3)11;1-2(3)4/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3;6-7,9H,4-5H2,1-3H3;1H3/t9-,10+;8-,9+;6-,7+;.
What are the key properties of acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone?
acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone has a molecular weight of 705.38 g/mol, XLogP of 4.45, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 158694175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).